4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)sulfonylpiperidine

C22H25N3O3S — CID 71839607

IUPAC4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)sulfonylpiperidine
SMILESCOc1cccc(-c2cc(C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)[nH]n2)c1
InChIInChI=1S/C22H25N3O3S/c1-16-6-8-20(9-7-16)29(26,27)25-12-10-17(11-13-25)21-15-22(24-23-21)18-4-3-5-19(14-18)28-2/h3-9,14-15,17H,10-13H2,1-2H3,(H,23,24)
InChIKeyNGNVOAFBDKTLFK-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.96
Rot. Bonds5

About 4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)sulfonylpiperidine

4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)sulfonylpiperidine (PubChem CID 71839607) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)sulfonylpiperidine.

Molecular Properties

Compound Name4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)sulfonylpiperidine
PubChem CID71839607
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)sulfonylpiperidine
SMILESCOc1cccc(-c2cc(C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)[nH]n2)c1
InChIInChI=1S/C22H25N3O3S/c1-16-6-8-20(9-7-16)29(26,27)25-12-10-17(11-13-25)21-15-22(24-23-21)18-4-3-5-19(14-18)28-2/h3-9,14-15,17H,10-13H2,1-2H3,(H,23,24)
InChIKeyNGNVOAFBDKTLFK-UHFFFAOYSA-N
XLogP3.96
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)sulfonylpiperidine?
The IUPAC name of 4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)sulfonylpiperidine (CID 71839607) is 4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)sulfonylpiperidine.
What is the SMILES notation for 4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)sulfonylpiperidine?
The canonical SMILES for 4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)sulfonylpiperidine is COc1cccc(-c2cc(C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)[nH]n2)c1.
What is the InChIKey of 4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)sulfonylpiperidine?
The InChIKey is NGNVOAFBDKTLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-16-6-8-20(9-7-16)29(26,27)25-12-10-17(11-13-25)21-15-22(24-23-21)18-4-3-5-19(14-18)28-2/h3-9,14-15,17H,10-13H2,1-2H3,(H,23,24).
What are the key properties of 4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)sulfonylpiperidine?
4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)sulfonylpiperidine has a molecular weight of 411.53 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)sulfonylpiperidine is sourced from PubChem (CID 71839607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).